3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile

C13H18BrN3O — CID 113341517

IUPAC3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
SMILESCN(C)CC(C)(O)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H18BrN3O/c1-13(18,9-17(2)3)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,16,18H,8-9H2,1-3H3
InChIKeyXMQVMAQQKVZRLX-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.05
Rot. Bonds5

About 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile

3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile (PubChem CID 113341517) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
PubChem CID113341517
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
SMILESCN(C)CC(C)(O)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H18BrN3O/c1-13(18,9-17(2)3)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,16,18H,8-9H2,1-3H3
InChIKeyXMQVMAQQKVZRLX-UHFFFAOYSA-N
XLogP2.05
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
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3-bromo-4-(propylamino)benzonitrile
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3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile
CID 107789820
2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
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3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
2-chloro-6-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 106145676
2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 114149087
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile (CID 113341517) is 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile is CN(C)CC(C)(O)CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
The InChIKey is XMQVMAQQKVZRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-13(18,9-17(2)3)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,16,18H,8-9H2,1-3H3.
What are the key properties of 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile?
3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile has a molecular weight of 312.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile is sourced from PubChem (CID 113341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).